methyl 2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate

• ChemBase编号: 369145
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(C(=O)OC)cccn1)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC2(CC1)CC(C(=O)N2)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-27-20(26)16-8-5-11-22-18(16)24-12-9-21(10-13-24)14-17(19(25)23-21)15-6-3-2-4-7-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,25)
• InChIKey: FMRVKFBDCHWGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}pyridine-3-carboxylate
• 别名: methyl 2-(2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 13.785203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2444375
• LogD (pH = 7.4): 2.3181067
• Log P: 2.319138
• 摩尔折射率: 102.9485 cm^3
• 极化性: 39.07335 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4